(4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate

C6H9N3OS2 — CID 173408145

IUPAC(4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate
SMILESCC(O)C(=S)Sc1nncn1C
InChIInChI=1S/C6H9N3OS2/c1-4(10)5(11)12-6-8-7-3-9(6)2/h3-4,10H,1-2H3
InChIKeyOIMKZZDEZVCSTF-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.62
Rot. Bonds2

About (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate

(4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate (PubChem CID 173408145) has the molecular formula C6H9N3OS2 and a molecular weight of 203.29 g/mol. Its IUPAC name is (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate.

Molecular Properties

Compound Name(4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate
PubChem CID173408145
Molecular FormulaC6H9N3OS2
Molecular Weight203.29 g/mol
Exact Mass203.02
IUPAC Name(4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate
SMILESCC(O)C(=S)Sc1nncn1C
InChIInChI=1S/C6H9N3OS2/c1-4(10)5(11)12-6-8-7-3-9(6)2/h3-4,10H,1-2H3
InChIKeyOIMKZZDEZVCSTF-UHFFFAOYSA-N
XLogP0.62
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate?
The IUPAC name of (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate (CID 173408145) is (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate.
What is the SMILES notation for (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate?
The canonical SMILES for (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate is CC(O)C(=S)Sc1nncn1C.
What is the InChIKey of (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate?
The InChIKey is OIMKZZDEZVCSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS2/c1-4(10)5(11)12-6-8-7-3-9(6)2/h3-4,10H,1-2H3.
What are the key properties of (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate?
(4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate has a molecular weight of 203.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate is sourced from PubChem (CID 173408145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).